7-Nitro-3,4-dihydro-2H-1,4-benzooxazine

Introduction

CAS No. :	120711-81-1	MDL No. :	MFCD11603433
Formula :	C8H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKCFDUNYLMTXFC-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	18416151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.88
TPSA :	67.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.23 mg/ml ; 0.00684 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.575 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.37 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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